Crystallography Open Database

Information card for entry 7112648

Preview

Coordinates	7112648.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C224 H216 Ni16 O84 S16
Calculated formula	C224 H208 Ni16 O84 S16
SMILES	c12[O]3[Ni]4567[O]89[Ni]%10%11%123[O]=S3(=O)c%13c%14[O]%12[Ni]%12%15%16%17[O]=S(=O)(c%14cc(c%13)C(C)(C)C)c%13c8c(cc(c%13)C(C)(C)C)S8(=O)c%13c(c(S(c1cc(cc23)C(C)(C)C)(=[O]4)=O)cc(c%13)C(C)(C)C)[O]6[Ni]19([O]%17%12)([O]=8)[O]=C(O%15)c2cccc(c2)C2=[O][Ni]3468[O]9[Ni]%12%13%14(O2)[O]2[Ni]%15%17%18%19[O]3%12[Ni]3%12([O]%17c%17c%20S(=[O]%15)(=O)c%15c2c(cc(c%15)C(C)(C)C)S(=[O]%13)(=O)c2c9c(cc(c2)C(C)(C)C)S(=[O]6)(=O)c2c([O]4%12)c(cc(c2)C(C)(C)C)S(=[O]3)(=O)c%17cc(c%20)C(C)(C)C)([O]=C(O8)c2cccc(c2)C(=[O]5)O1)[O]=C(O%19)c1cccc(c1)C1=[O][Ni]2345[O]68[Ni]9%12%13([O]=C(c%15cccc(c%15)C(=[O]%14)O%18)O2)[O]=C2O[Ni]6%14%15%17[O]6[Ni]8%18(O1)([O]4c1c4S(=[O]5)(=O)c5c([O]3%12)c(cc(c5)C(C)(C)C)S(=[O]9)(=O)c3c([O]%13%15)c(cc(c3)C(C)(C)C)S(=[O]%14)(=O)c3c6c(cc(c3)C(C)(C)C)S(=[O]%18)(=O)c1cc(c4)C(C)(C)C)[O]=C(O%17)c1cccc(c1)C1=[O][Ni]3456[O]8[Ni]9%12%13(O1)[O]1[Ni]%14%15%17([O]=C(O%13)c%13cccc(C(=[O]7)O%10)c%13)[O]39[Ni]37([O]=C(c9cccc(C(=[O]%11)O%16)c9)O%17)([O]=C(O6)c6cccc2c6)[O]%15c2c6S(=[O]%14)(=O)c9c1c(cc(c9)C(C)(C)C)S(=[O]%12)(=O)c1c8c(cc(c1)C(C)(C)C)S(=[O]5)(=O)c1c([O]47)c(cc(c1)C(C)(C)C)S(=[O]3)(=O)c2cc(c6)C(C)(C)C
Title of publication	Modulating guest binding in sulfonylcalixarene-based metal-organic supercontainers
Authors of publication	Feng-Rong Dai; Dustin C. Becht; Zhenqiang Wang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5385
a	18.4577 ± 0.0011 Å
b	19.1682 ± 0.0011 Å
c	25.4945 ± 0.0015 Å
α	90.175 ± 0.001°
β	99.653 ± 0.001°
γ	91.189 ± 0.001°
Cell volume	8890.2 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1514
Weighted residual factors for all reflections included in the refinement	0.1591
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180240 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/26.	7112648.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7112648.cif
111528	2014-04-24	cif/ Adding structures of 7112647, 7112648, 7112649 via cif-deposit CGI script.	7112648.cif